CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185315 (99952)

Formula C₃₀H₅₀O₅

MW 490.72

InChIKey YQEBNQBWFBVVNB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 88

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.45

logP 5.1179

PSA 86.99

MR 141.682

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -286.86396

PM7_Total_Energy_ev -5838.53543

PM7_Electronic_Energy_ev -63418.30166

PM7_Dipole_Debye 1.52822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.576

PM7_LUMO_Energy_ev 1.038

PM7_COSMO_Area_square_ang 498.2

PM7_COSMO_Volue_cubic_ang 658.44

PM7_Electron_Affinity_ev -1.038

PM7_Ionization_Energy_ev 9.576

PM7_Energy_Gap_ev 10.614

PM7_Global_Hardness_ev 5.307

PM7_Global_Softness_ev 0.1884303749764462

PM7_Chemical_Potential_ev -4.269

PM7_Electronigativity_ev 4.269

PM7_Back_Donation_Energy_ev -1.32675

PM7_Electrophilicity_ev 1.717011588468061

OPENEYE_Name [(3~{S},5~{R},6~{R},7~{R},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-3,5,6-trihydroxy-10,13-dimethyl-17-[(~{E},1~{R},4~{R})-1,4,5-trimethylhex-2-enyl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate

SMILES C(=CC(C)C(C)C)C(C1CCC2C1(CCC3C2C(C(C4(C3(CCC(C4)O)C)O)O)OC(=O)C)C)C

Canonical_SMILES O[C@H]1CC[C@]2([C@@](C1)(O)[C@H](O)[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)OC(=O)C)C

InChI 1/C30H50O5/c1-17(2)18(3)8-9-19(4)22-10-11-23-25-24(13-14-28(22,23)6)29(7)15-12-21(32)16-30(29,34)27(33)26(25)35-20(5)31/h8-9,17-19,21-27,32-34H,10-16H2,1-7H3

InChI_3D 1S/C30H50O5/c1-17(2)18(3)8-9-19(4)22-10-11-23-25-24(13-14-28(22,23)6)29(7)15-12-21(32)16-30(29,34)27(33)26(25)35-20(5)31/h8-9,17-19,21-27,32-34H,10-16H2,1-7H3/b9-8+/t18-,19+,21-,22+,23-,24-,25-,26+,27+,28+,29+,30-/m0/s1

AuxInfo 1/0/N:26,27,25,24,21,22,23,2,1,6,4,7,5,8,9,10,30,29,28,3,15,14,11,12,13,16,17,18,19,20,31,32,33,34,35/E:(1,2)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s4;;s5;s7;;s4;s5;s11s12;s6;s7s10;s13;s16;s8s11s14;s9s12;s10s17s19;s3;s18;s19;;;;;s1s14s24;s2s25;s26s27s29;d3;s15;s17;s20;s3s16;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s29;s30;s32;s33;s34;/rC:4.8555,5.0105,0;4.6796,5.9949,0;5.1017,-.5921,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;4.3477,1.5084,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;2.6037,-.4989,0;4.349,2.5184,0;1.7358,1.0056,0;1.7371,0,0;4.7585,-1.5314,0;5.2163,2.0206,0;.8686,.5076,0;3.4464,5.1306,0;4.7998,7.404,0;6.8534,6.5192,0;6.7332,5.1101,0;4.0908,4.366,0;5.4442,6.6394,0;6.0887,5.8748,0;6.0867,-.4197,0;-.5953,-1.6456,0;3.246,-1.2653,0;1.7351,-1.75,0;4.4598,.1747,0;5.3257,4.8405,0;4.2094,6.1648,0;6.5915,1.5054,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;4.4764,1.0252,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.6452,-.4678,0;2.2824,-.882,0;5.2281,-1.703,0;4.2889,-1.3598,0;4.5869,-2.001,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;4.4175,7.0817,0;5.1821,7.7262,0;4.4775,7.7863,0;6.5311,6.9015,0;7.1756,6.1369,0;7.2357,6.8415,0;7.1155,5.4324,0;6.3509,4.7879,0;7.0555,4.7278,0;3.7085,4.0437,0;5.8266,6.9616,0;5.7064,5.5525,0;-1.0876,-1.7334,0;3.0748,-1.7351,0;2.1678,-2.0005,0;

Duplicates ChEBI185315

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185315.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185315.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185315.sdf

Formula	C₃₀H₅₀O₅
MW	490.72
InChIKey	YQEBNQBWFBVVNB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	88
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.45
logP	5.1179
PSA	86.99
MR	141.682
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-286.86396
PM7_Total_Energy_ev	-5838.53543
PM7_Electronic_Energy_ev	-63418.30166
PM7_Dipole_Debye	1.52822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.576
PM7_LUMO_Energy_ev	1.038
PM7_COSMO_Area_square_ang	498.2
PM7_COSMO_Volue_cubic_ang	658.44
PM7_Electron_Affinity_ev	-1.038
PM7_Ionization_Energy_ev	9.576
PM7_Energy_Gap_ev	10.614
PM7_Global_Hardness_ev	5.307
PM7_Global_Softness_ev	0.1884303749764462
PM7_Chemical_Potential_ev	-4.269
PM7_Electronigativity_ev	4.269
PM7_Back_Donation_Energy_ev	-1.32675
PM7_Electrophilicity_ev	1.717011588468061
OPENEYE_Name	[(3~{S},5~{R},6~{R},7~{R},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-3,5,6-trihydroxy-10,13-dimethyl-17-[(~{E},1~{R},4~{R})-1,4,5-trimethylhex-2-enyl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] acetate
SMILES	C(=CC(C)C(C)C)C(C1CCC2C1(CCC3C2C(C(C4(C3(CCC(C4)O)C)O)O)OC(=O)C)C)C
Canonical_SMILES	O[C@H]1CC[C@]2([C@@](C1)(O)[C@H](O)[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)OC(=O)C)C
InChI	1/C30H50O5/c1-17(2)18(3)8-9-19(4)22-10-11-23-25-24(13-14-28(22,23)6)29(7)15-12-21(32)16-30(29,34)27(33)26(25)35-20(5)31/h8-9,17-19,21-27,32-34H,10-16H2,1-7H3
InChI_3D	1S/C30H50O5/c1-17(2)18(3)8-9-19(4)22-10-11-23-25-24(13-14-28(22,23)6)29(7)15-12-21(32)16-30(29,34)27(33)26(25)35-20(5)31/h8-9,17-19,21-27,32-34H,10-16H2,1-7H3/b9-8+/t18-,19+,21-,22+,23-,24-,25-,26+,27+,28+,29+,30-/m0/s1
AuxInfo	1/0/N:26,27,25,24,21,22,23,2,1,6,4,7,5,8,9,10,30,29,28,3,15,14,11,12,13,16,17,18,19,20,31,32,33,34,35/E:(1,2)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s4;;s5;s7;;s4;s5;s11s12;s6;s7s10;s13;s16;s8s11s14;s9s12;s10s17s19;s3;s18;s19;;;;;s1s14s24;s2s25;s26s27s29;d3;s15;s17;s20;s3s16;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s29;s30;s32;s33;s34;/rC:4.8555,5.0105,0;4.6796,5.9949,0;5.1017,-.5921,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;4.3477,1.5084,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;2.6037,-.4989,0;4.349,2.5184,0;1.7358,1.0056,0;1.7371,0,0;4.7585,-1.5314,0;5.2163,2.0206,0;.8686,.5076,0;3.4464,5.1306,0;4.7998,7.404,0;6.8534,6.5192,0;6.7332,5.1101,0;4.0908,4.366,0;5.4442,6.6394,0;6.0887,5.8748,0;6.0867,-.4197,0;-.5953,-1.6456,0;3.246,-1.2653,0;1.7351,-1.75,0;4.4598,.1747,0;5.3257,4.8405,0;4.2094,6.1648,0;6.5915,1.5054,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;4.4764,1.0252,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.6452,-.4678,0;2.2824,-.882,0;5.2281,-1.703,0;4.2889,-1.3598,0;4.5869,-2.001,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;4.4175,7.0817,0;5.1821,7.7262,0;4.4775,7.7863,0;6.5311,6.9015,0;7.1756,6.1369,0;7.2357,6.8415,0;7.1155,5.4324,0;6.3509,4.7879,0;7.0555,4.7278,0;3.7085,4.0437,0;5.8266,6.9616,0;5.7064,5.5525,0;-1.0876,-1.7334,0;3.0748,-1.7351,0;2.1678,-2.0005,0;
Duplicates	ChEBI185315
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185315.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185315.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185315.sdf